HCID5501

Todralazine

ethyl N-(phthalazin-1-ylamino)carbamate

C11H12N4O2232.24 g/molCAS 14679-73-3

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IDENTITY

结构与身份

标准SMILES: CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
分子式: C11H12N4O2
平均分子量: 232.24 g/mol
单同位素质量: 232.09602564

COMPUTED

结构计算性质

已同步

XLogP: 1.7
极性表面积: 76.1 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 4
重原子: 17
形式电荷: 0
复杂度: 262

PROPERTIES

实验与物化性质

Collision Cross Section

151.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]；152.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]；158.8 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]

141.14 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；149.3 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.68 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；155.49 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

PHARMACOLOGY

药理信息

MeSH Pharmacological Classification

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

ALIASES

名称与别名

共 95 条

todralazine14679-73-3EcarazineEthyl 3-(1-phthalazinyl)carbazateCEPH FREE BASEWEN3K83YKDBT-621 FREE BASENSC-757868DTXSID0045048TodrazolineHydrazinecarboxylic acid, 2-(1-phthalazinyl)-, ethyl ester, monohydrochlorideRefChem:190269DTXCID8025048TodralazinaTodralacinaCarboethoxyphthalazinohydrazine3-(1-Phthalazinyl)carbazic acid ethyl esterBT 621CARBAZIC ACID, 3-(1-PHTHALAZINYL)-, ETHYL ESTERCEPH

REACTIONS